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A review of chemical structure retrieval systems
Author(s) -
Willett Peter
Publication year - 1987
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.1180010303
Subject(s) - substructure , search engine indexing , computer science , data structure , representation (politics) , ranking (information retrieval) , information retrieval , fragmentation (computing) , chemical database , notation , theoretical computer science , data mining , chemistry , mathematics , programming language , engineering , structural engineering , organic chemistry , politics , law , political science , arithmetic
This paper decribes the development and current state‐of‐the‐art in computerized systems for the storage and retrieval of chemical structure information. The main types of machine‐readable structure representation — fragmentation codes, linear notations and connection tables — are described, together with the retrieval algorithms which are used to provide structure and substructure search facilities. Current research work in chemical structure retrieval includes the development of techniques for the representation and searching of the generic structures which occur in chemical patents, for searching files of three‐dimensional structures, for ranking searches designed to identify compounds structurally similar to a given query compound, and the use of parallel computers to increase the efficiency of substructure searching. Chemical structure handling techniques are also applicable in a range of application areas, including chemical reaction indexing, computer‐aided synthesis design and structure elucidation, and substructural analysis methods for the study of quantitative structure—activity relationships.